An ab initio treatment of the Norrish type-II process in pentane-2-one and the role of tunneling of hydrogen

Rao, Sreedhara V and Chandra, AK (1997) An ab initio treatment of the Norrish type-II process in pentane-2-one and the role of tunneling of hydrogen. In: Chemical Physics, 214 (1). pp. 103-112.

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Abstract

The Norrish type II process in pentane-2-one was examined with ab initio molecular orbital calculations. The transition state structure was located and the minimum energy path for the hydrogen transfer reaction was obtained. In the lowest triplet state of pentane-2-one, the oxygen atom develops high free valence as in a free radical and abstracts hydrogen. The role of tunneling of hydrogen was examined at 300 K in this process and the results reveal that the tunneling factor for deuterium is even higher than that for hydrogen. The calculated isotopic ratio is small at 300 K and does not provide any evidence of an electron transfer mechanism for the Notrish type II reaction.

Item Type:	Journal Article
Publication:	Chemical Physics
Publisher:	Elsevier
Additional Information:	Copyright of this article belongs to Elsevier.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	21 Mar 2007
Last Modified:	19 Sep 2010 04:35
URI:	http://eprints.iisc.ac.in/id/eprint/9762

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